The field of isotope effects has expanded exponentially in the last decade, and researchers
are finding isotopes increasingly useful in their studies. Bringing literature on the subject up …

Quantum tunneling of atoms, the penetration of energy barriers higher than the total energy
of the system, plays a role in many chemical systems. While any chemical reaction is …

Thermal rate constants are calculated for the H+ CH4→ CH3+ H2 reaction employing the
potential energy surface of Espinosa-García (Espinosa-García, JJ Chem. Phys. 2002, 116 …

Quantum effects on proton transfer through barriers of several kcal/mol in hydrogen bonds
are investigated theoretically in malonaldehyde. Such “intermediate-barrier” proton transfer …

We investigate the applicability of time-resolved photoelectron spectroscopy to excited state
intramolecular proton transfer (ESIPT) and internal conversion dynamics in the model …

Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry,
which can contribute to our understanding of the origin of life on Earth. We have constructed …

We implemented and compared four algorithms to locate instantons, ie, the most likely
tunneling paths at a given temperature. These allow to calculate reaction rates, including …

The spin-crossover reaction of thiophosgene has drawn broad attention from both
experimenters and theoreticians as a prime example of radiationless intramolecular decay …

Instanton rate theory is used to study tunneling events in a wide range of systems including
low-temperature chemical reactions. Despite many successful applications, the method has …

The theoretical ab initio studies of the singlet states of salicylideneaniline (SA) are
presented. The enol, cis-keto and trans-keto tautomers were treated by the HF/6 …